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CAS Num: 006658-48-6

SMILES : O=CC(C)Cc(ccc(c1)CC(C)C)c1

CHEM : Benzenepropanal, .alpha.-methyl-4-(2-methylpropyl)-

MOL FOR: C14 H20 O1

MOL WT : 204.31

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.40

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 286.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 39.40 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00299 (Modified Grain method)

VP (Pa, 25 deg C) : 0.399 (Modified Grain method)

Subcooled liquid VP: 0.00404 mm Hg (25 deg C, Mod-Grain method)

: 0.538 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 7.299

log Kow used: 4.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.046 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.49E-005 atm-m3/mole (2.53E+000 Pa-m3/mole)

Group Method: 1.54E-005 atm-m3/mole (1.56E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.101E-004 atm-m3/mole (1.116E+001 Pa-m3/mole)

VP: 0.00299 mm Hg (source: MPBPVP)

WS: 7.3 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.40 (KowWin est)

Log Kaw used: -2.992 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.392

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0442

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6203 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6125 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3371

Biowin6 (MITI Non-Linear Model): 0.3684

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2371

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.539 Pa (0.00404 mm Hg)

Log Koa (Koawin est ): 7.392

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.57E-006

Octanol/air (Koa) model: 6.05E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000201

Mackay model : 0.000445

Octanol/air (Koa) model: 0.000484

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.4950 E-12 cm3/molecule-sec

Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.517 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000323 (Junge-Pankow, Mackay avg)

0.000484 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 505.1 L/kg (MCI method)

Log Koc: 2.703 (MCI method)

Koc : 1348 L/kg (Kow method)

Log Koc: 3.130 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.569 (BCF = 370.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2108 days (HL = 1.625 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.732 (BCF = 539)

Log BAF Arnot-Gobas method (upper trophic) = 2.733 (BAF = 540.8)

log Kow used: 4.40 (estimated)

Volatilization from Water:

Henry LC: 1.54E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 55.8 hours (2.325 days)

Half-Life from Model Lake : 728.6 hours (30.36 days)

Removal In Wastewater Treatment:

Total removal: 50.96 percent

Total biodegradation: 0.48 percent

Total sludge adsorption: 50.07 percent

Total to Air: 0.40 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.338 7.03 1000

Water 18.3 900 1000

Soil 80.8 1.8e+003 1000

Sediment 0.511 8.1e+003 0

Persistence Time: 997 hr

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